Energetic powder processing includes comminution, sieving, drying, conveying, mixing, and packaging, all of which determine product performance and safety. With growing requirements for efficiency and reliability, numerical simulation has become essential for analyzing mechanisms, optimizing parameters, and supporting equipment design. This review summarizes recent progress in simulation techniques such as the discrete element method (DEM), computational fluid dynamics (CFD), and multi-scale coupling while also evaluating their predictive capabilities and limitations across various unit operations and safety concerns such as electrostatic hazards. It, thus, establishes the core “property–parameter–performance” relationships and clarifies mechanisms in multiphase flow, energy transfer, and charge accumulation, and highlights the role of symmetry in improving simulation efficiency. By highlighting persistent challenges, this work lays a foundation for future research, guiding the development of theoretical frameworks and practical solutions for advanced powder processing.