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Under the new geometric product specification (GPS), a two-dimensional chain cannot completely guarantee quality of the product. To optimize the allocation of three-dimensional tolerances in the conceptual design stage, the geometric variations of the tolerance zone to the deviation domain will be mapped in this paper. The deviation-processing cost, deviation-quality loss cost, and deviation-sensitivity cost function relationships combined with the tolerance zone described by the small displacement torsor theory are discussed. Then, synchronous constraint of the function structure and tolerance is realized. Finally, an improved bat algorithm is used to solve the established three-dimensional tolerance mathematical model. A case study in the optimization of three-part tolerance design is used to illustrate the proposed model and algorithms. The performance and advantage of the proposed method are discussed in the end.