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This is a riff (actually a meta-riff) on the previous answer by @PC Thomas who listed: 1) compliance and "beyond compliance" calculations and 2) design.
Simulation is important in use cases like design—which include retrofit planning, master planning, standard development, and efficiency-program development and to a lesser building operations—because it enables virtual prototyping. Buildings, especially commercial buildings, are not mass produced consumer goods. They are custom one-off's that are sensitive to both intrinsic requirements and extrinsic context. Mass produced goods are physically prototyped and tested dozens or even hundreds of times before the final prototype is replicated. That approach is not practical for individual buildings. And whereas energy conservation measures and their performance characteristics do transfer from one building to another, this transfer is often sensitive to building requirements and context as well as to the presence of other design elements and is thus is best viewed as qualitative. Simulation helps address this shortcoming by quantifying the impact of measures in a new context.
Similarly, simulation is important in uses cases like (performance path) code compliance—which include green building certification, asset rating and labeling, and others—because it provides a way to isolate the "intrinsic" performance of a building from its occupancy, operations, and prevailing conditions. Such attribution is useful and yet not useful enough to justify evicting a building's occupants and placing the building within a climate controlled shell for the purpose of performing controlled experiments.