Concerning energy security, exhaustible oil supplies, and global warming mainly due to rapid population growth and rising incoming wealth globally, we are facing the challenge to provide our economy with sufficient renewable energy to meet our modern standard of living. Biomass as a renewable source for low-carbon energy carriers and materials is one of the key options to meet the energy requirement and at the same time mitigate the global warming. Biomass production can restore soil fertility over time, store more carbon, revive rural communities, and have positive impacts on biodiversity depending on rational land use strategies, crop-land combinations, and sustainability requirements. However, the production of large amounts of biomass is a challenge because the large-scale planting of energy crops has a risk of competing for land with food, feed, and fibre, which will, as a consequence, cause food insecurity. One of the promising ways to produce sustainable biomass without competing with food supplies is to regenerate, through planting energy crops on marginal. The Loess Plateau, located in north-western China, is one of the most erosion-prone regions worldwide. It has been demonstrated that the region holds great potential to produce a large amount of biomass. Concerning the highly spatial heterogeneity of the climate, soil, terrain, land use, and socio-economic context, a comprehensive evaluation of the potentials, and environmental and socio-economic impacts of planting energy crops on the marginal land was conducted in a spatially explicit way to gain insights for land use strategies and the sustainable development of the region.