The urgency of enhancing agricultural productivity within the Yellow River Basin cannot be overstated, given its critical role in ensuring food security amidst the challenges posed by climate change, natural disasters, and the increasing demand for food crops. Utilizing panel data from nine provinces within the Yellow River Basin for the period 2001 to 2020, this study examines the temporal characteristics and spatial distribution of Total Factor Productivity (TFP) for key grain crops—namely wheat, corn, and soybean—through the application of the Malmquist index which can be decomposed through the DEA-Malmquist index methodology. The empirical results demonstrate that TFP growth rates for these crops have exhibited significant phase variations, with soybean recording the highest TFP growth rate in the basin. Additionally, this study underscores marked regional disparities in soybean productivity. TFP decomposition reveals that the primary drivers of TFP improvement across these crops are attributed to technical progress, with gains in overall technical efficiency largely due to scale efficiency enhancements, whereas pure technical efficiency has shown limited progress. Regional analysis indicates that Inner Mongolia leads in TFP growth for all crops, while Ningxia, Sichuan, and Shaanxi lag behind in wheat, corn, and soybean. Additionally, our analysis delineates natural disasters as a significant barrier to Total Factor Productivity (TFP), notably obstructing technological advancements in wheat cultivation. The investigation further reveals a positive relationship between regional per capita income and the growth of wheat TFP, in contrast to a negative relationship with the TFP growth of corn and soybeans. Moreover, investing in agriculture, forestry, water management, and road infrastructure supports the growth of wheat TFP, while urbanization levels pose constraints. Conclusively, an uptick in annual rural electricity usage, along with improved per capita postal and telecommunication services, exerts a favorable influence on TFP for corn and soybeans.