The tremendous potential of the plant microbiome to improve plant growth and production means that microbes are in the process of becoming an everyday tool in agronomic practices. However, historically field applications of microbes have had low success. We propose that development and optimization of microbiome treatments will benefit from the integration of ecological and evolutionary niche theory into plant microbiome studies. Thus, we review several niche-based processes that can aid in the development and implementation of microbiome treatments. Current predictive approaches include evolutionary history, habitat origin, ecological traits, resource trade, and gene signatures, none of which are mutually exclusive. A robust predictive framework must further account for observed plasticity and context dependence in microbial function. Development of microbiome treatments that will successfully establish in the field can also benefit from a better understanding of niche-based processes such as niche partitioning to limit competitive interactions and maximize persistence, priority effects to allow establishment before resident taxa, storage effects that take advantage of temporal variation in niche availability, and local adaptation to specific environments. Using endophytic fungi as examples, we illustrate current knowledge and gaps in these areas. Finally, we address existing limitations to the broad-scale development of successful microbiome tools.