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Natural fibers are extracted from natural resources such as stems of plants. In contrast to synthetic fibers (e.g., carbon fibers), natural fibers are from renewable resources and are eco-friendlier. Plant fibers are important members of natural fibers. Review papers discussing the microstructures, performances and applications of natural plant fiber composites are available in the literature. However, there are relatively fewer review reports focusing on the modeling of the mechanical properties of plant fiber composites. The microstructures and mechanical behavior of plant fiber composites are briefly introduced by highlighting their characteristics that need to be considered prior to modeling. Numerical works that have already been carried out are discussed and summarized. Unlike synthetic fibers, natural plant fiber composites have not received sufficient attention in terms of numerical simulations. Existing technical challenges in this subject are summarized to provide potential opportunities for future research.