[Objective] The objective of this study was to determine the efficiency of land and water resource allocation in grain production of China and its influencing factors in order to provide theoretical support for ensuring food security. [Methods] Using the DEA model, taking 30 provinces (cities) as samples from 2005 to 2020, an empirical analysis of land and water resource allocation of Chinese grain production was carried out and analyzed. [Results] In the time series, the allocation efficiency of land and water resources showed a fluctuating growth. From the perspective of provinces and cities, the economic utility coefficients of Henan and Jilin Province were both 1, and DEA had a good effect. In the grain production of Anhui, Gansu, and Ningxia, the efficiency of land and water resource allocation was significantly improved by 1%. The four provinces of Chongqing, Zhejiang, Qinghai, and Guangxi all showed significant declines; In terms of spatial distribution, the distribution efficiency of land and water resources in this area was as follows: Northeast, East China, Central China, West China. Among them, Henan and Jilin had the highest soil resource utilization efficiency, and Qinghai had the lowest soil utilization efficiency. [Conclusion] The Tobit regression results indicated that agricultural land transfer significantly affected the efficiency of land and water resource allocation in grain production and is conducive to improving resource allocation efficiency.