The ‘Back-to-nature’ concept has currently been adopted intensively in various industries, especially the pharmaceutical industry. In the past few decades, the overuse of synthetic chemicals has caused severe damage to the environment and ecosystem. One class of natural materials developed to substitute artificial chemicals in the pharmaceutical industries is the natural polymers, including cellulose and its derivatives. The development of nanocelluloses as nanocarriers in drug delivery systems has reached an advanced stage. Cellulose nanofiber (CNF), nanocrystal cellulose (NCC), and bacterial nanocellulose (BC) are the most common nanocellulose used as nanocarriers in drug delivery systems. Modification and functionalization using various processes and chemicals have been carried out to increase the adsorption and drug delivery performance of nanocellulose. Nanocellulose may be attached to the drug by physical interaction or chemical functionalization for covalent drug binding. Current development of nanocarrier formulations such as surfactant nanocellulose, ultra-lightweight porous materials, hydrogel, polyelectrolytes, and inorganic hybridizations has advanced to enable the construction of stimuli-responsive and specific recognition characteristics. Thus, an opportunity has emerged to develop a new generation of nanocellulose-based carriers that can modulate the drug conveyance for diverse drug characteristics. This review provides insights into selecting appropriate nanocellulose-based hybrid materials and the available modification routes to achieve satisfactory carrier performance and briefly discusses the essential criteria to achieve high-quality nanocellulose.