The materials involved in the fabrication of biocomposites have dissimilar physical and chemical properties. More important, the newly created materials exhibit anisotropy and their performance is strongly influenced by the hydrophobic nature of the natural fibers used as reinforcement materials. Beyond a compressive discussion regarding the potential of composite materials with natural fibers in engineering applications, the chapter focuses on simulation of their behavior under applied loads. Modern experimental approaches for defining and validating computer simulations are also introduced. Finally, health hazards and biodegradability issues are evaluated. The new trends in biocomposites materials for engineering applications are briefly discussed.