Water consumption and energy consumption are inevitable in grain production, but few studies have focused on the integrated assessment of these two indicators and their relationships. To address the research deficiency, taking the North China Plain (NCP) as a case study, this paper quantifies the changes in grain crop planting structure and the accompanying changes in irrigation water consumption (IWC) and energy consumption (EC) in the NCP. On this basis, the water-energy coupling index (CI) is constructed to analyze the water-energy coupling relationship in the context of grain crop planting structure change. The results revealed that the sown area of three of the four main grain crops in the NCP, namely winter wheat, summer maize, and rice, roughly increased in the south and decreased in the north, while the sown area of spring maize increased in most counties where it was planted in the NCP from 2000 to 2015. With the change of grain crop planting structure, IWC and EC of winter wheat in the NCP decreased by 19.87 × 106 m3 and 16.78 × 108 MJ, respectively, mainly distributed in the Beijing-Tianjin-Hebei region, while IWC and EC of other crops all increased. In terms of CI values, although that of spring maize increased, those of winter wheat, summer maize, and rice all decreased, and the overall CI values of grain production in the NCP decreased from 0.442 in 2000 to 0.438 in 2015, indicating that grain crop distribution has been optimized toward a less water- and energy-intensive and more sustainable layout in the NCP. This paper can add case and methodological support to the food-water-energy (FEW) nexus research and can also provide policy suggestions for regional crop optimization layout and conservation of both water and energy resources.