The study of natural fiber-based composites through the use of computational techniques for modelling and optimizing their properties has emerged as a fast-growing approach in recent years. Ecological concerns associated with synthetic fibers have made the utilisation of natural fibers as a reinforcing material in composites a popular approach. Computational techniques have become an important tool in the hands of many researchers to model and analyze the characteristics that influence the mechanical properties of natural fiber composites. This recent trend has led to the development of many advanced computational techniques and software for a profound understanding of the characteristics and performance behavior of composite materials reinforced with natural fibers. The large variations in the characteristics of natural fiber-based composites present a great challenge, which has led to the development of many computational techniques for composite materials analysis. This review seeks to infer, from conventional to contemporary sources, the computational techniques used in modelling, analyzing, and optimizing the mechanical characteristics of natural fiber reinforced composite materials.