[Objective] Resource-based cities are important guaranteed cities for national resource and energy security. Their transformation and development mode should be promoted in the direction of high quality. The change of land use structure under the background of transformation of resource-based cities was studied and the prediction and simulation were carried out to provide new ideas for the territorial space optimization of resource-based cities in the new era. [Methods] Based on the concept and connotation of the transformation and development of resource-based cities, the systematic impacts of five dimensions of economy, society, population, science and technology, resources and environment are analyzed, and correlated with spatial layout, a system dynamics model was built. Historical data for Tongling City, Anhui Province from 2005 to 2020 was used as a reference, and datasets from 2021 to 2035 were used in a simulation scenario to carry out a multi-contextual land use structure trend prediction analysis. [Results] ① The current situation of land use and economic development in Tongling City laid the foundation for development that was used as the basis of setting the conditions for transformation and reasonable prediction of changes in land use structure. ② As a systemic concept, the transformational development of resource cities has formed a hierarchical framework of “system-indicator-element”, which is not only interrelated and inextricably linked, but also transmits its effects on different land types and influences the land-use system. ③ Differences in the development of land use trends between 2021 and 2035 in Tongling City were similar, i. e., the decrease of arable land, forest land, water area, grassland, and unused land decreased from economic development, social progress, and comprehensive development, and the area increased slightly under the scenario of resource and environmental protection. In contrast, the increase rate of construction land decreased with economic development, social progress and comprehensive development, and the expansion rate was controlled to a certain extent under the scenario of resource and environmental protection. [Conclusion] The new-era transformation of resource-based cities should not only integrate the intrinsic elements into a systematic concept but also enhance the attention of the land-use system and emphasize structural rationality and development coordination.